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CHEMBLOCK-ZINC04557482

 MMsINC code: MMs00556557
Type: Neutral
Formula: C19H22N2O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H22N2O3S/c1-15(16-9-4-2-5-10-16)20-19(22)18-13-8-14-21(18)25(23,24)17-11-6-3-7-12-17/h2-7,9-12,15,18H,8,13-14H2,1H3,(H,20,22)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -4.1185  SlogP: 2.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116698  Sterimol/B1: 2.4504  Sterimol/B2: 3.75269  Sterimol/B3: 5.86574
  Sterimol/B4: 7.36321  Sterimol/L: 16.6947 
 
 Surface and Volume Properties
  Accessible surface: 596.823  Positive charged surface: 348.587  Negative charged surface: 248.236  Volume: 336.875
  Hydrophobic surface: 517.6  Hydrophilic surface: 79.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.